“C–H⋯π Interaction” regulates the stereoselectivity in olefin polymerization

DFT calculations disclosed that the stereoselectivity of Sc-catalysed polymerization of halogenated styrenes could be co-regulated via C-Hπ interactions between a coordinating THF and the phenyl ring of a monomer. Such a regulatory mechanism was theoretically confirmed by further studying the polymerization of various monomers, where the stereoselectivity could even shift from syndiotacticity to isotacticity.